2-[1-[2-amino-4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]ethylideneamino]acetamide;1,2-dichloro-4-fluorobenzene

C23H26Cl2FN5O2 — CID 176997283

IUPAC2-[1-[2-amino-4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]ethylideneamino]acetamide;1,2-dichloro-4-fluorobenzene
SMILESC=CC(=O)N1CCC(Nc2ccc(/C(C)=N/CC(N)=O)c(N)c2)C1.Fc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H23N5O2.C6H3Cl2F/c1-3-17(24)22-7-6-13(10-22)21-12-4-5-14(15(18)8-12)11(2)20-9-16(19)23;7-5-2-1-4(9)3-6(5)8/h3-5,8,13,21H,1,6-7,9-10,18H2,2H3,(H2,19,23);1-3H/b20-11+;
InChIKeyNEGPXZGYWODFNO-DOELHFPHSA-N
MW494.40 g/mol
LogP3.89
Rot. Bonds6

About 2-[1-[2-amino-4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]ethylideneamino]acetamide;1,2-dichloro-4-fluorobenzene

2-[1-[2-amino-4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]ethylideneamino]acetamide;1,2-dichloro-4-fluorobenzene (PubChem CID 176997283) has the molecular formula C23H26Cl2FN5O2 and a molecular weight of 494.40 g/mol. Its IUPAC name is 2-[1-[2-amino-4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]ethylideneamino]acetamide;1,2-dichloro-4-fluorobenzene.

Molecular Properties

Compound Name2-[1-[2-amino-4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]ethylideneamino]acetamide;1,2-dichloro-4-fluorobenzene
PubChem CID176997283
Molecular FormulaC23H26Cl2FN5O2
Molecular Weight494.40 g/mol
Exact Mass493.14
IUPAC Name2-[1-[2-amino-4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]ethylideneamino]acetamide;1,2-dichloro-4-fluorobenzene
SMILESC=CC(=O)N1CCC(Nc2ccc(/C(C)=N/CC(N)=O)c(N)c2)C1.Fc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H23N5O2.C6H3Cl2F/c1-3-17(24)22-7-6-13(10-22)21-12-4-5-14(15(18)8-12)11(2)20-9-16(19)23;7-5-2-1-4(9)3-6(5)8/h3-5,8,13,21H,1,6-7,9-10,18H2,2H3,(H2,19,23);1-3H/b20-11+;
InChIKeyNEGPXZGYWODFNO-DOELHFPHSA-N
XLogP3.89
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane
CID 176997289
1,2-dichloro-4-fluorobenzene;1-[3-[[(6Z)-6-ethylidene-1-(methylideneamino)-3-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 176997262
4-(3-carbamoyl-4-chloroanilino)piperidine-1-carboxamide
CID 43784539
1,3,3-trimethyl-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]indol-2-one
CID 176997011
2-chloro-4-fluoro-N-[4-(4-prop-2-enoylpiperazin-1-yl)phenyl]benzamide
CID 172888663
(3S)-3-(4-aminoanilino)pyrrolidine-1-carboxylic acid
CID 66738310
2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid
CID 104500309
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-prop-2-enoylpiperidin-4-yl]-N-methylbenzamide
CID 68935139
2-chloro-4-[(1-propylpiperidin-4-yl)amino]benzamide
CID 43736426
1-[3-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 72703146
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
2-chloro-4-[[4-(methylamino)cyclohexyl]amino]benzamide
CID 79111094

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-amino-4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]ethylideneamino]acetamide;1,2-dichloro-4-fluorobenzene?
The IUPAC name of 2-[1-[2-amino-4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]ethylideneamino]acetamide;1,2-dichloro-4-fluorobenzene (CID 176997283) is 2-[1-[2-amino-4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]ethylideneamino]acetamide;1,2-dichloro-4-fluorobenzene.
What is the SMILES notation for 2-[1-[2-amino-4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]ethylideneamino]acetamide;1,2-dichloro-4-fluorobenzene?
The canonical SMILES for 2-[1-[2-amino-4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]ethylideneamino]acetamide;1,2-dichloro-4-fluorobenzene is C=CC(=O)N1CCC(Nc2ccc(/C(C)=N/CC(N)=O)c(N)c2)C1.Fc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[1-[2-amino-4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]ethylideneamino]acetamide;1,2-dichloro-4-fluorobenzene?
The InChIKey is NEGPXZGYWODFNO-DOELHFPHSA-N. The full InChI is InChI=1S/C17H23N5O2.C6H3Cl2F/c1-3-17(24)22-7-6-13(10-22)21-12-4-5-14(15(18)8-12)11(2)20-9-16(19)23;7-5-2-1-4(9)3-6(5)8/h3-5,8,13,21H,1,6-7,9-10,18H2,2H3,(H2,19,23);1-3H/b20-11+;.
What are the key properties of 2-[1-[2-amino-4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]ethylideneamino]acetamide;1,2-dichloro-4-fluorobenzene?
2-[1-[2-amino-4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]ethylideneamino]acetamide;1,2-dichloro-4-fluorobenzene has a molecular weight of 494.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-amino-4-[(1-prop-2-enoylpyrrolidin-3-yl)amino]phenyl]ethylideneamino]acetamide;1,2-dichloro-4-fluorobenzene is sourced from PubChem (CID 176997283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).